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ENAMINE-ZINC02446079

 MMsINC code: MMs01251042
Type: Neutral
Formula: C23H23N5OS
SMILES:   S(CC(=O)Nc1ccc(cc1)CCCC)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C23H23N5OS/c1-2-3-7-17-10-12-18(13-11-17)27-21(29)15-30-23-20-14-26-28(22(20)24-16-25-23)19-8-5-4-6-9-19/h4-6,8-14,16H,2-3,7,15H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -8.4015  SlogP: 4.88887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013756  Sterimol/B1: 2.23139  Sterimol/B2: 3.48654  Sterimol/B3: 4.6458
  Sterimol/B4: 4.99831  Sterimol/L: 25.9889 
 
 Surface and Volume Properties
  Accessible surface: 747.519  Positive charged surface: 484.082  Negative charged surface: 257.766  Volume: 402.75
  Hydrophobic surface: 586.346  Hydrophilic surface: 161.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.